3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one

C18H27NOS — CID 90631318

IUPAC3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
SMILESCCC(C)CC(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C18H27NOS/c1-4-14(2)13-18(20)19-10-9-17(21-12-11-19)16-8-6-5-7-15(16)3/h5-8,14,17H,4,9-13H2,1-3H3
InChIKeyUTNGIFLSJFAMKP-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.44
Rot. Bonds4

About 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one

3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one (PubChem CID 90631318) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
PubChem CID90631318
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
SMILESCCC(C)CC(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C18H27NOS/c1-4-14(2)13-18(20)19-10-9-17(21-12-11-19)16-8-6-5-7-15(16)3/h5-8,14,17H,4,9-13H2,1-3H3
InChIKeyUTNGIFLSJFAMKP-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90631257
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90631293
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631252

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one?
The IUPAC name of 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one (CID 90631318) is 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one.
What is the SMILES notation for 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one?
The canonical SMILES for 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one is CCC(C)CC(=O)N1CCSC(c2ccccc2C)CC1.
What is the InChIKey of 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one?
The InChIKey is UTNGIFLSJFAMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-4-14(2)13-18(20)19-10-9-17(21-12-11-19)16-8-6-5-7-15(16)3/h5-8,14,17H,4,9-13H2,1-3H3.
What are the key properties of 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one?
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one has a molecular weight of 305.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one is sourced from PubChem (CID 90631318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).